(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid

C13H13Cl2NO3 — CID 79023911

IUPAC(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-2-11(13(18)19)16-12(17)7-6-8-9(14)4-3-5-10(8)15/h3-7,11H,2H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyFULODBAUAIFDRP-LLVKDONJSA-N
MW302.16 g/mol
LogP2.99
Rot. Bonds5

About (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid

(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid (PubChem CID 79023911) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
PubChem CID79023911
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C13H13Cl2NO3/c1-2-11(13(18)19)16-12(17)7-6-8-9(14)4-3-5-10(8)15/h3-7,11H,2H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyFULODBAUAIFDRP-LLVKDONJSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238687
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
3-[[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 81067004
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 51327918
3-(2,6-dichlorophenyl)-N-propylprop-2-enamide
CID 2930612
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid?
The IUPAC name of (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid (CID 79023911) is (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid is CC[C@@H](NC(=O)C=Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid?
The InChIKey is FULODBAUAIFDRP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-2-11(13(18)19)16-12(17)7-6-8-9(14)4-3-5-10(8)15/h3-7,11H,2H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid?
(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid has a molecular weight of 302.16 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 79023911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).